Effect of Interactions between Alkyl Chains and Solvent Structures on Lewis Acid Catalyzed Epoxidations

Identity of the metal oxide support controls outer sphere interactions that change rates and barriers for alkene epoxidations at isolated Ti atoms

(2022) E. Zeynep Ayla et al.   JOURNAL OF CATALYSIS

Differences in Mechanism and Rate of Zeolite-Catalyzed Cyclohexanol Dehydration in Apolar and Aqueous Phase

(2021) Feng Chen et al.   ACS Catalysis

Role of the ionic environment in enhancing the activity of reacting molecules in zeolite pores

(2021) Niklas Pfriem et al.   SCIENCE

The shape of water in zeolites and its impact on epoxidation catalysis

(2021) Daniel T. Bregante et al.   Nature Catalysis

Transition state stabilization depends on solvent identity, pore size, and hydrophilicity for epoxidations in zeolites

(2021) Jun Zhi Tan et al.   JOURNAL OF CATALYSIS

Solvent effects on catalytic reactions and related phenomena at liquid-solid interfaces

(2021) Gengnan Li et al.   SURFACE SCIENCE REPORTS

Effects of Hydrofluoric Acid Concentration on the Density of Silanol Groups and Water Adsorption in Hydrothermally Synthesized Transition Metal Substituted Silicalite-1

(2020) Daniel T Bregante et al.   CHEMISTRY OF MATERIALS

Catalytic Consequences of Oxidant, Alkene, and Pore Structure on Alkene Epoxidations within Titanium Silicates

(2020) Daniel T Bregante et al.   ACS Catalysis

Directing the rate‐enhancement for hydronium ion catalyzed dehydration via organization of alkanols in nanoscopic confinements

(2020) Manish Shetty et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantification of Intraporous Hydrophilic Binding Sites in Lewis Acid Zeolites and Consequences for Sugar Isomerization Catalysis

(2020) Juan Carlos Vega-Vila et al.   ACS Catalysis

Alkene Epoxidations with H2O2 over Groups 4–6 Metal-Substituted BEA Zeolites: Reactive Intermediates, Reaction Pathways, and Linear Free-Energy Relationships

(2020) E. Zeynep Ayla et al.   ACS Catalysis

Influence of hydronium ions in zeolites on sorption

(2019) Sebastian Eckstein et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cooperative Effects between Hydrophilic Pores and Solvents: Catalytic Consequences of Hydrogen Bonding on Alkene Epoxidation in Zeolites

(2019) Daniel T. Bregante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Defect-Mediated Ordering of Condensed Water Structures in Microporous Zeolites

(2019) Brandon C. Bukowski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

In Situ Methods for Identifying Reactive Surface Intermediates during Hydrogenolysis Reactions: C–O Bond Cleavage on Nanoparticles of Nickel and Nickel Phosphides

(2019) Megan E. Witzke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of Specific Interactions Among Reactive Surface Intermediates and Confined Water on Epoxidation Catalysis and Adsorption in Lewis Acid Zeolites

(2019) Daniel T. Bregante et al.   ACS Catalysis

Water-Mediated Heterogeneously Catalyzed Reactions

(2019) Gengnan Li et al.   ACS Catalysis

Facile synthesis of a high-performance titanosilicate catalyst with controllable defective Ti(OSi)3OH sites

(2018) Lizhi Wu et al.   CHEMICAL COMMUNICATIONS

Isomerization and β -scission reactions of alkanes on bifunctional metal-acid catalysts: Consequences of confinement and diffusional constraints on reactivity and selectivity

(2018) Gina Noh et al.   JOURNAL OF CATALYSIS

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR, and GCMD Simulations

(2018) Narasimhan Loganathan et al.   Journal of Physical Chemistry C

Consequences of Confinement for Alkene Epoxidation with Hydrogen Peroxide on Highly Dispersed Group 4 and 5 Metal Oxide Catalysts

(2018) Daniel T. Bregante et al.   ACS Catalysis

Mechanisms and Active Sites for C–O Bond Rupture within 2-Methyltetrahydrofuran over Ni, Ni12P5, and Ni2P Catalysts

(2018) Megan E. Witzke et al.   ACS Catalysis

The Dominant Role of Entropy in Stabilizing Sugar Isomerization Transition States within Hydrophobic Zeolite Pores

(2018) Michael J. Cordon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetic and spectroscopic evidence for reaction pathways and intermediates for olefin epoxidation on Nb in * BEA

(2017) Daniel T. Bregante et al.   JOURNAL OF CATALYSIS

Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

(2017) Narasimhan Loganathan et al.   Journal of Physical Chemistry C

Periodic Trends in Olefin Epoxidation over Group IV and V Framework-Substituted Zeolite Catalysts: A Kinetic and Spectroscopic Study

(2017) Daniel T. Bregante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stability of bound species during alkene reactions on solid acids

(2017) Michele L. Sarazen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Tailoring nanoscopic confines to maximize catalytic activity of hydronium ions

(2017) Hui Shi et al.   Nature Communications

Operando Solid-State NMR Observation of Solvent-Mediated Adsorption-Reaction of Carbohydrates in Zeolites

(2017) Long Qi et al.   ACS Catalysis

Active Sites of M(IV)-incorporated Zeolites (M = Sn, Ti, Ge, Zr)

(2017) Gang Yang et al.   Scientific Reports

Controlled insertion of tin atoms into zeolite framework vacancies and consequences for glucose isomerization catalysis

(2016) Juan Carlos Vega-Vila et al.   JOURNAL OF CATALYSIS

Titration and quantification of open and closed Lewis acid sites in Sn-Beta zeolites that catalyze glucose isomerization

(2016) James W. Harris et al.   JOURNAL OF CATALYSIS

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

(2016) Amber Janda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phenomena Affecting Catalytic Reactions at Solid–Liquid Interfaces

(2016) Carsten Sievers et al.   ACS Catalysis

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

(2015) Yi-Pei Li et al.   Journal of Physical Chemistry C

DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge

(2015) Brian D. Montejo-Valencia et al.   Journal of Physical Chemistry C

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

(2015) Amber Janda et al.   Journal of Physical Chemistry C

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Selective Production of Levulinic Acid from Furfuryl Alcohol in THF Solvent Systems over H-ZSM-5

(2015) Max A. Mellmer et al.   ACS Catalysis

Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization

(2015) Jeffrey R. Christianson et al.   ACS Catalysis

Solvent Effects in Acid-Catalyzed Biomass Conversion Reactions

(2014) Max A. Mellmer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Post-synthetic preparation of Sn-, Ti- and Zr-beta: a facile route to water tolerant, highly active Lewis acidic zeolites

(2014) Patrick Wolf et al.   DALTON TRANSACTIONS

Implications of Transition State Confinement within Small Voids for Acid Catalysis

(2014) Andrew J. Jones et al.   Journal of Physical Chemistry C

Validity of the t-plot Method to Assess Microporosity in Hierarchical Micro/Mesoporous Materials

(2014) Anne Galarneau et al.   LANGMUIR

Beyond shape selective catalysis with zeolites: Hydrophobic void spaces in zeolites enable catalysis in liquid water

(2013) Rajamani Gounder et al.   AICHE JOURNAL

A significant enhancement of catalytic activities in oxidation with H2O2 over the TS-1 zeolite by adjusting the catalyst wettability

(2013) Liang Wang et al.   CHEMICAL COMMUNICATIONS

Monosaccharide and disaccharide isomerization over Lewis acid sites in hydrophobic and hydrophilic molecular sieves

(2013) Rajamani Gounder et al.   JOURNAL OF CATALYSIS

Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study

(2013) Gang Yang et al.   Journal of Physical Chemistry C

Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding

(2013) Benjamin Breiten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22

(2012) Rasmus Y. Brogaard et al.   CATALYSIS LETTERS

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Adsorption of Water and Ethanol in MFI-Type Zeolites

(2012) Ke Zhang et al.   LANGMUIR

Monte Carlo Simulation of Water Adsorption in Hydrophobic MFI Zeolites with Hydrophilic Sites

(2011) M. Göktuğ Ahunbay   LANGMUIR

Mechanism of the Decomposition of Aqueous Hydrogen Peroxide over Heterogeneous TiSBA15 and TS-1 Selective Oxidation Catalysts: Insights from Spectroscopic and Density Functional Theory Studies

(2011) Chang Won Yoon et al.   ACS Catalysis

Adsorption of C2−C8 n-Alkanes in Zeolites

(2010) Bart A. De Moor et al.   Journal of Physical Chemistry C

Mechanistic Insights into Alkene Epoxidation with H2O2by Ti- and other TM-Containing Polyoxometalates: Role of the Metal Nature and Coordination Environment

(2010) Nadya S. Antonova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of Aromatic from Alkane/Aromatic Mixtures by NaY Zeolite

(2009) Mahdi Fathizadeh et al.   JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren et al.   TOPICS IN CATALYSIS

The State of the Art in Selective Catalytic Reduction of NOxby Ammonia Using Metal‐Exchanged Zeolite Catalysts

(2008) Sandro Brandenberger et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

(2008) T. J. H. Vlugt et al.   Journal of Chemical Theory and Computation

Transient Technique for Identification of True Reaction Intermediates:  Hydroperoxide Species in Propylene Epoxidation on Gold/Titanosilicate Catalysts by X-ray Absorption Fine Structure Spectroscopy

(2008) Juan J. Bravo-Suárez et al.   Journal of Physical Chemistry C

Enthalpy−Entropy Compensation Reveals Solvent Reorganization as a Driving Force for Supramolecular Encapsulation in Water

(2008) Dennis H. Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY